3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide

C14H14F3NO2 — CID 166845030

IUPAC3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide
SMILESCC(=O)CC(=O)Nc1cccc(C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C14H14F3NO2/c1-9(19)7-12(20)18-11-4-2-3-10(8-11)13(5-6-13)14(15,16)17/h2-4,8H,5-7H2,1H3,(H,18,20)
InChIKeyRKNBHZKTAAGUCE-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.20
Rot. Bonds4

About 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide

3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide (PubChem CID 166845030) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide
PubChem CID166845030
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide
SMILESCC(=O)CC(=O)Nc1cccc(C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C14H14F3NO2/c1-9(19)7-12(20)18-11-4-2-3-10(8-11)13(5-6-13)14(15,16)17/h2-4,8H,5-7H2,1H3,(H,18,20)
InChIKeyRKNBHZKTAAGUCE-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-N-(3-pyrrol-1-ylphenyl)butanamide
CID 61248263
3-oxo-N-phenylbutanamide
CID 161275903
N-(3-nitrosophenyl)-3-oxobutanamide
CID 163535086
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
N-(cyclopropylmethyl)-3-[1-(trifluoromethyl)cyclopropyl]aniline
CID 167360160
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
N-(3-methylphenyl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]acetamide
CID 84820490
3-oxo-N-[3-(sulfamoylamino)phenyl]butanamide
CID 61250335
N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
N-[3-(methylsulfamoyl)phenyl]-3-oxobutanamide
CID 61251053
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide?
The IUPAC name of 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide (CID 166845030) is 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide.
What is the SMILES notation for 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide?
The canonical SMILES for 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide is CC(=O)CC(=O)Nc1cccc(C2(C(F)(F)F)CC2)c1.
What is the InChIKey of 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide?
The InChIKey is RKNBHZKTAAGUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-9(19)7-12(20)18-11-4-2-3-10(8-11)13(5-6-13)14(15,16)17/h2-4,8H,5-7H2,1H3,(H,18,20).
What are the key properties of 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide?
3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide has a molecular weight of 285.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]butanamide is sourced from PubChem (CID 166845030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).